About 2-methylcyclohexa-2,4-dien-1-one;2-methyl-4H-pyridin-3-one;4-methyl-2H-pyridin-3-one
2-methylcyclohexa-2,4-dien-1-one;2-methyl-4H-pyridin-3-one;4-methyl-2H-pyridin-3-one (PubChem CID 158100771) has the molecular formula C19H22N2O3
and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-methylcyclohexa-2,4-dien-1-one;2-methyl-4H-pyridin-3-one;4-methyl-2H-pyridin-3-one.
Molecular Properties
| Compound Name | 2-methylcyclohexa-2,4-dien-1-one;2-methyl-4H-pyridin-3-one;4-methyl-2H-pyridin-3-one |
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| PubChem CID | 158100771 |
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| Molecular Formula | C19H22N2O3 |
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| Molecular Weight | 326.40 g/mol |
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| Exact Mass | 326.16 |
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| IUPAC Name | 2-methylcyclohexa-2,4-dien-1-one;2-methyl-4H-pyridin-3-one;4-methyl-2H-pyridin-3-one |
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| SMILES | CC1=CC=CCC1=O.CC1=CC=NCC1=O.CC1=NC=CCC1=O |
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| InChI | InChI=1S/C7H8O.2C6H7NO/c1-6-4-2-3-5-7(6)8;1-5-2-3-7-4-6(5)8;1-5-6(8)3-2-4-7-5/h2-4H,5H2,1H3;2-3H,4H2,1H3;2,4H,3H2,1H3 |
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| InChIKey | FPFMZEMUPFBIET-UHFFFAOYSA-N |
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| XLogP | 2.98 |
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| TPSA | 75.93 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | |
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| Heavy Atoms | 24 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 326.40 |
| LogP ≤ 5 | 2.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 2-methylcyclohexa-2,4-dien-1-one;2-methyl-4H-pyridin-3-one;4-methyl-2H-pyridin-3-one?
The IUPAC name of 2-methylcyclohexa-2,4-dien-1-one;2-methyl-4H-pyridin-3-one;4-methyl-2H-pyridin-3-one (CID 158100771) is 2-methylcyclohexa-2,4-dien-1-one;2-methyl-4H-pyridin-3-one;4-methyl-2H-pyridin-3-one.
What is the SMILES notation for 2-methylcyclohexa-2,4-dien-1-one;2-methyl-4H-pyridin-3-one;4-methyl-2H-pyridin-3-one?
The canonical SMILES for 2-methylcyclohexa-2,4-dien-1-one;2-methyl-4H-pyridin-3-one;4-methyl-2H-pyridin-3-one is CC1=CC=CCC1=O.CC1=CC=NCC1=O.CC1=NC=CCC1=O.
What is the InChIKey of 2-methylcyclohexa-2,4-dien-1-one;2-methyl-4H-pyridin-3-one;4-methyl-2H-pyridin-3-one?
The InChIKey is FPFMZEMUPFBIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O.2C6H7NO/c1-6-4-2-3-5-7(6)8;1-5-2-3-7-4-6(5)8;1-5-6(8)3-2-4-7-5/h2-4H,5H2,1H3;2-3H,4H2,1H3;2,4H,3H2,1H3.
What are the key properties of 2-methylcyclohexa-2,4-dien-1-one;2-methyl-4H-pyridin-3-one;4-methyl-2H-pyridin-3-one?
2-methylcyclohexa-2,4-dien-1-one;2-methyl-4H-pyridin-3-one;4-methyl-2H-pyridin-3-one has a molecular weight of 326.40 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylcyclohexa-2,4-dien-1-one;2-methyl-4H-pyridin-3-one;4-methyl-2H-pyridin-3-one is sourced from PubChem (CID 158100771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).